CID 304813

3-acetyl-6-bromocoumarin

Structural Information

Molecular Formula

C₁₁H₇BrO₃

SMILES

CC(=O)C1=CC2=C(C=CC(=C2)Br)OC1=O

InChI

InChI=1S/C11H7BrO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,1H3

InChIKey

XFQYOFLFNKCHLG-UHFFFAOYSA-N

Compound name

3-acetyl-6-bromochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 183
Patents: 265.95786 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.96514	142.0
[M+Na]+	288.94708	147.5
[M+NH4]+	283.99168	146.9
[M+K]+	304.92102	147.7
[M-H]-	264.95058	144.0
[M+Na-2H]-	286.93253	145.6
[M]+	265.95731	142.2
[M]-	265.95841	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe